3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C21H18N4O2S — CID 4880536

IUPAC3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1cccc(-n2c(SC3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-13-5-4-6-14(11-13)25-19(16-12-22-17-8-3-2-7-15(16)17)23-24-21(25)28-18-9-10-27-20(18)26/h2-8,11-12,18,22H,9-10H2,1H3
InChIKeyQFEKEXZLWVYCLN-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.13
Rot. Bonds4

About 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 4880536) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID4880536
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1cccc(-n2c(SC3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C21H18N4O2S/c1-13-5-4-6-14(11-13)25-19(16-12-22-17-8-3-2-7-15(16)17)23-24-21(25)28-18-9-10-27-20(18)26/h2-8,11-12,18,22H,9-10H2,1H3
InChIKeyQFEKEXZLWVYCLN-UHFFFAOYSA-N
XLogP4.13
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 4880536) is 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is Cc1cccc(-n2c(SC3CCOC3=O)nnc2-c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is QFEKEXZLWVYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-5-4-6-14(11-13)25-19(16-12-22-17-8-3-2-7-15(16)17)23-24-21(25)28-18-9-10-27-20(18)26/h2-8,11-12,18,22H,9-10H2,1H3.
What are the key properties of 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 390.47 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1H-indol-3-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 4880536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).